(1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid

C10H7ClO3 — CID 94681694

IUPAC(1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C10H7ClO3/c11-7-3-1-2-5-8(12)4-6(9(5)7)10(13)14/h1-3,6H,4H2,(H,13,14)/t6-/m0/s1
InChIKeyZCABVHSHTGBTSM-LURJTMIESA-N
MW210.62 g/mol
LogP2.09
Rot. Bonds1

About (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid

(1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid (PubChem CID 94681694) has the molecular formula C10H7ClO3 and a molecular weight of 210.62 g/mol. Its IUPAC name is (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid
PubChem CID94681694
Molecular FormulaC10H7ClO3
Molecular Weight210.62 g/mol
Exact Mass210.01
IUPAC Name(1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C10H7ClO3/c11-7-3-1-2-5-8(12)4-6(9(5)7)10(13)14/h1-3,6H,4H2,(H,13,14)/t6-/m0/s1
InChIKeyZCABVHSHTGBTSM-LURJTMIESA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The IUPAC name of (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid (CID 94681694) is (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid.
What is the SMILES notation for (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The canonical SMILES for (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid is O=C1C[C@H](C(=O)O)c2c(Cl)cccc21.
What is the InChIKey of (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The InChIKey is ZCABVHSHTGBTSM-LURJTMIESA-N. The full InChI is InChI=1S/C10H7ClO3/c11-7-3-1-2-5-8(12)4-6(9(5)7)10(13)14/h1-3,6H,4H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid?
(1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid has a molecular weight of 210.62 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 94681694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).